3-(hydroxymethyl)-10-(2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride

C19H22ClN3O2 — CID 139747131

IUPAC3-(hydroxymethyl)-10-(2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride
SMILESCl.O=c1n(CO)c2cccc3c2n1CCN(CCc1ccccc1)C3
InChIInChI=1S/C19H21N3O2.ClH/c23-14-22-17-8-4-7-16-13-20(10-9-15-5-2-1-3-6-15)11-12-21(18(16)17)19(22)24;/h1-8,23H,9-14H2;1H
InChIKeyVJECWOVTIOEUIB-UHFFFAOYSA-N
MW359.86 g/mol
LogP2.23
Rot. Bonds4

About 3-(hydroxymethyl)-10-(2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride

3-(hydroxymethyl)-10-(2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride (PubChem CID 139747131) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 3-(hydroxymethyl)-10-(2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride.

Molecular Properties

Compound Name3-(hydroxymethyl)-10-(2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride
PubChem CID139747131
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name3-(hydroxymethyl)-10-(2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride
SMILESCl.O=c1n(CO)c2cccc3c2n1CCN(CCc1ccccc1)C3
InChIInChI=1S/C19H21N3O2.ClH/c23-14-22-17-8-4-7-16-13-20(10-9-15-5-2-1-3-6-15)11-12-21(18(16)17)19(22)24;/h1-8,23H,9-14H2;1H
InChIKeyVJECWOVTIOEUIB-UHFFFAOYSA-N
XLogP2.23
TPSA50.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chloroethyl)-4-(2-phenylethyl)piperazine
CID 10264250
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3-methyl-2-oxo-1-(2-phenylethyl)benzimidazole-5-carboxylic acid
CID 50958155
4-phenyl-1-(2-phenylethyl)piperidine
CID 54327803
bis(1-(2-phenylethyl)piperazine);dihydrochloride
CID 102602644
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4-[2-(4-phenylphenyl)ethyl]piperazine-1-carboxylic acid
CID 69459100
4-benzyl-1-(2-phenylethyl)piperidine-4-carboxylic acid
CID 122657647
1-benzyl-3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one
CID 10693965
(3S)-3-hydroxy-3-[(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]-1-(2-phenylethyl)piperidin-2-one
CID 95210457
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CID 31952799
4-phenyl-8-(2-phenylethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 155872026

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-10-(2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride?
The IUPAC name of 3-(hydroxymethyl)-10-(2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride (CID 139747131) is 3-(hydroxymethyl)-10-(2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride.
What is the SMILES notation for 3-(hydroxymethyl)-10-(2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride?
The canonical SMILES for 3-(hydroxymethyl)-10-(2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride is Cl.O=c1n(CO)c2cccc3c2n1CCN(CCc1ccccc1)C3.
What is the InChIKey of 3-(hydroxymethyl)-10-(2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride?
The InChIKey is VJECWOVTIOEUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2.ClH/c23-14-22-17-8-4-7-16-13-20(10-9-15-5-2-1-3-6-15)11-12-21(18(16)17)19(22)24;/h1-8,23H,9-14H2;1H.
What are the key properties of 3-(hydroxymethyl)-10-(2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride?
3-(hydroxymethyl)-10-(2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride has a molecular weight of 359.86 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-10-(2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;hydrochloride is sourced from PubChem (CID 139747131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).